GENERAL INFO

Title: 000201980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -518.088730751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4726 1.5639 0.9352 2.3429

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9075 -65.6081 -72.4825 -7.2540 3.7196 0.5264

JOB |

Energies

Energy Value Units
SCF Done: -518.088729502 Eh
Zero-point correction 0.208440 Eh
Thermal correction to Energy 0.219708 Eh
Thermal correction to Enthalpy 0.220652 Eh
Thermal correction to Gibbs Free Energy 0.170350 Eh
Sum of electronic and zero-point Energies -517.880289 Eh
Sum of electronic and thermal Energies -517.869021 Eh
Sum of electronic and thermal Enthalpies -517.868077 Eh
Sum of electronic and thermal Free Energies -517.918380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4933 -1.5399 0.9423 2.3429

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6325 -65.9767 -72.5875 -7.2846 -3.7621 -0.5294

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